UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S)-5-benzyl-2-(butyl-methyl-amino)-3-cyclohexyl-5H-imidazol-4-one (5S)-5-benzyl-2-(butyl-methyl-am…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.60 12.9 -7.18 0 4 0 36 341.499 7 ↓
Mid Mid (pH 6-8) 2.13 14.65 -15.24 1 4 0 46 341.499 7 ↓

Analogs

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Popular Name: (5R)-5-benzyl-2-(butyl-methyl-amino)-3-cyclohexyl-5H-imidazol-4-one (5R)-5-benzyl-2-(butyl-methyl-am…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.60 12.84 -7.19 0 4 0 36 341.499 7 ↓

Analogs

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Popular Name: (5S)-5-benzyl-3-cyclohexyl-2-diethylamino-5H-imidazol-4-one (5S)-5-benzyl-3-cyclohexyl-2-die…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.91 12.5 -6.43 0 4 0 36 327.472 6 ↓
Mid Mid (pH 6-8) 1.44 14.33 -13.58 1 4 0 46 327.472 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-benzyl-3-cyclohexyl-2-diethylamino-5H-imidazol-4-one (5R)-5-benzyl-3-cyclohexyl-2-die…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.91 12.49 -6.44 0 4 0 36 327.472 6 ↓

Parameters Provided:

ring.id = 90818
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 90818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=90818&filter.purchasability=annotated

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